3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-9.4882 -1.2128 -0.7784 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8409 -1.5497 0.5045 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2035 3.1612 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4774 1.6622 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1083 0.0820 0.8843 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8683 0.4863 0.2693 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9192 -0.7589 -0.2422 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9259 0.3872 -0.4593 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3434 -2.0791 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5951 0.0878 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0092 -1.2411 -0.2481 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0056 -2.3901 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2289 -0.3867 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8027 0.8762 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8098 2.0063 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 -0.7899 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5031 -1.1309 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 -0.3499 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 -0.6681 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7089 -0.5616 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1021 0.1851 1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9014 0.2455 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3087 1.0163 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1863 0.7941 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1573 -0.2218 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5275 2.1371 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4552 0.1582 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0501 -1.6473 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8224 2.4892 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8022 1.5109 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2343 -2.2979 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1152 -0.8713 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 0.5067 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0462 -2.8978 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2050 -2.0279 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7256 0.0657 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9036 0.9158 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 -1.1639 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5793 -3.3080 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1635 -2.6013 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0588 -0.2222 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9569 -1.2014 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8213 2.4206 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6248 1.2483 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2162 0.6375 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 0.2826 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 -1.0213 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 -2.2097 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 -0.9199 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4823 0.7261 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 -0.5970 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6772 -0.3701 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1329 -1.7479 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9912 -0.6430 -1.1130 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -1.5806 -0.0474 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6612 0.6725 2.8379 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4375 -0.8129 2.2731 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5613 1.2063 -1.2164 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3709 -0.3115 -1.6295 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0092 2.0625 1.3748 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0634 0.9915 2.3121 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7860 2.9227 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1407 -2.1714 0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0782 3.5359 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8133 1.7961 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4194 -3.3624 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 31 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 15 2 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 62 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
M ISO 8 54 2 55 2 56 2 57 2 58 2 59 2 60 2 61 2
4. 国际命名与标识
4.1 IUPAC Name
7-[4-[4-(1-benzothiophen-4-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]butoxy]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
4.2 InChl
InChI=1S/C25H35N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-5,10,17,19-20,22H,1-2,6-9,11-16,18H2,(H,26,29)/i12D2,13D2,14D2,15D2
4.3 InChlKey
XRRHXNKGLZWHRU-DHNBGMNGSA-N
4.4 Canonical SMILES
C1CC(CC2C1CCC(=O)N2)OCCCCN3CCN(CC3)C4=C5C=CSC5=CC=C4
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1CCCCOC2CCC3CCC(=O)NC3C2)([2H])[2H])([2H])[2H])C4=C5C=CSC5=CC=C4)([2H])[2H])[2H]
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
